4-(chloromethyl)-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole

• ChemBase ID: 40860
• Molecular Formular: C9H7ClF3N3S
• Molecular Mass: 281.6851896
• Monoisotopic Mass: 281.00013058
• SMILES: c1(csc(n1)n1c(cc(n1)C)C(F)(F)F)CCl
• Canonical SMILES: ClCc1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C9H7ClF3N3S/c1-5-2-7(9(11,12)13)16(15-5)8-14-6(3-10)4-17-8/h2,4H,3H2,1H3
• InChIKey: UWVYQNOCNZSLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole
• Synonyms: 4-(Chloromethyl)-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole

Database IDs

• MDL Number: MFCD03012256
• PubChem SID: 162045623
• PubChem CID: 1472806

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.999953
• LogD (pH = 7.4): 3.0000398
• Log P: 3.0000408
• Molar Refractivity: 58.8888 cm^3
• Polarizability: 21.440716 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 89 °C; 88-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%